KBaMnSi2O7

Alexandria ALEX

Alex-ID: agm010907422 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KBaMnSi2O7

Alex-ID

agm010907422

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

342.09

Å³

Cell a

5.7942

Cell b

7.2874

Cell c

8.5855

α angle

108.06

β angle

88.23

γ angle

96.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBaMnSi2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0355

eV/atom

Formation energy

-2.8955

eV/atom

Corrected total energy

-184.9880

Raw total energy

-171.7942

Electronic Structure

Indirect band gap

1.6886

Direct band gap

1.6886

DOS at Fermi level

0.0000

Total magnetisation

7.8454

μB

Additional Information

Prototype ID

ABCD2E7_70_spg11

Decomposition

Mn7SiO12 KMn2O4 K2Si2O5 BaSiO3

Computed at

2024-04-10 10:58:32.649589

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010907422).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010907422
data_agm010907422
_cell_length_a     5.79425
_cell_length_b     7.28739
_cell_length_c     8.58551
_cell_angle_alpha  108.06199
_cell_angle_beta   88.23476
_cell_angle_gamma  96.98956
_cell_volume       342.08754
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.76902 0.76754 0.99676 1.00000
  K2 K 0.23098 0.23246 0.00324 1.00000
  Ba1 Ba 0.25971 0.19187 0.54489 1.00000
  Ba2 Ba 0.74029 0.80813 0.45511 1.00000
  Mn1 Mn 0.71220 0.23961 0.26899 1.00000
  Mn2 Mn 0.28780 0.76039 0.73101 1.00000
  Si1 Si 0.72220 0.13781 0.83717 1.00000
  Si2 Si 0.27780 0.86219 0.16283 1.00000
  Si3 Si 0.78060 0.44917 0.66830 1.00000
  Si4 Si 0.21940 0.55083 0.33170 1.00000
  O1 O 0.69324 0.35777 0.82067 1.00000
  O2 O 0.30676 0.64223 0.17933 1.00000
  O3 O 0.94872 0.05199 0.73966 1.00000
  O4 O 0.51820 0.99406 0.25553 1.00000
  O5 O 0.05128 0.94801 0.26034 1.00000
  O6 O 0.48180 0.00594 0.74447 1.00000
  O7 O 0.73287 0.16152 0.03219 1.00000
  O8 O 0.26713 0.83848 0.96781 1.00000
  O9 O 0.75450 0.25777 0.50065 1.00000
  O10 O 0.24550 0.74223 0.49935 1.00000
  O11 O 0.60619 0.60826 0.67442 1.00000
  O12 O 0.94280 0.46626 0.29753 1.00000
  O13 O 0.39381 0.39174 0.32558 1.00000
  O14 O 0.05720 0.53374 0.70247 1.00000

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